diff options
Diffstat (limited to 'sci-physics')
-rw-r--r-- | sci-physics/Manifest.gz | bin | 5876 -> 5875 bytes | |||
-rw-r--r-- | sci-physics/lammps/Manifest | 2 | ||||
-rw-r--r-- | sci-physics/lammps/lammps-20180117.ebuild | 131 |
3 files changed, 133 insertions, 0 deletions
diff --git a/sci-physics/Manifest.gz b/sci-physics/Manifest.gz Binary files differindex 69f6459e5505..e88bca01ea14 100644 --- a/sci-physics/Manifest.gz +++ b/sci-physics/Manifest.gz diff --git a/sci-physics/lammps/Manifest b/sci-physics/lammps/Manifest index 093d4f1e2d08..4adf466fd47a 100644 --- a/sci-physics/lammps/Manifest +++ b/sci-physics/lammps/Manifest @@ -24,6 +24,7 @@ DIST lammps-7Dec15.tar.gz 82168656 BLAKE2B c32a2f543ba5c9eaa96486f169228b4748d08 DIST lammps-8Dec15.tar.gz 90700099 BLAKE2B 04dcc39e9fb47e4033ba41eee7455d503c9c9616a11a2d8881948a2708bdde6c502ef1b7ab912c027c390bb40b927714de3fba91afdced0f26dfc0fa86775ed3 SHA512 0382683a363975bd27cc1722932cd5b8eda9933bc9c676af135d7e4d784acd93cf60b2b47a19dbb9e4a05e5cf2fbf6ccc2c2a914c39e92e87009e23ead2eb497 DIST lammps-9Dec15.tar.gz 82374079 BLAKE2B 8b5054b59162b98bf98980a8ece344af733ded5befe67404f03ed48c8191dbf640992b978f8fabcfb6936c876bf0e756aee68b4a50542dfc9c28f5d448846717 SHA512 a35ef5b3ee99162b96ce1a6d6cc3b0dc18bab7f693b824fc7ad52a7477234ed45c3081c399155725f1ebc3bd1bed312176f08d3fc807e7099d4b41b8f75fd11c DIST lammps-9Jan17.tar.gz 109694893 BLAKE2B dc3af18d4a7db43d22bc4d2ed79366f7f1b73cd5f8951d289ce6ad0a572b14fd8f1bc946382afe9fc60bc46354beb374caf09d195419235e077bf9386259f194 SHA512 ea7c61bc9607ff0e4c0af5c1a668d400841dfc11c6d6aacc6131a48a5a0d11cb6857303626b583d5119e5257b5b338853c5afafcc3870bb30d5743ff5648348c +DIST lammps-patch_17Jan2018.tar.gz 91721592 BLAKE2B d606a5fd699f3e7aaa777065532f778e96a5b21b88de3fcce69e79c4931fea233ed1ad68f56120865061623c6e33282b9f23f927a7a9820f8f824a241e5cd823 SHA512 533ada073882e9bfc6431db62c4899005983d9efbbb043bcb50b2b0a7af2b11c411bbcc6523b2ffbd5d46531b24573f4b98a07dc757bacbc2f27bb056d7956ff DIST lammps-patch_1Sep2017.tar.gz 88751184 BLAKE2B 013ba612c67767c0e11b64f0b726a81c534ceb763ac9eba9a94ef9e02166278c28cb5937162b83f783b80fef6471b0e265e45245cc5594eaa2b27ec2d5f972cf SHA512 01b56484d6e9d03c0cdc2f8100f571d6e0a354b08bda7f22176744f2724e566443514e7d8abb0571d4207709155441644d4c6dbcf17ee2a8dc4f10cb6c3e8ac1 EBUILD lammps-20150210.ebuild 4832 BLAKE2B f857d2e0e82c2e5b05fe89c62fda44b917d8be0a184171235eadee85c97699de5d4f22a1ea20c12a5523702ab376df9c80d486a7751cd3fbc9527a6954e59026 SHA512 fbbfd6768d9ee99f49aea6abb030486a7f80c4aad95412407031499681a2a36997c31cb4873e0ab867425678b952a44284129accde9abe60c1bfb891c38d2dfa EBUILD lammps-20150515-r1.ebuild 6708 BLAKE2B 88d66db586b1900c8dfb039c305fe14ee9a0b1dfb231a8613e77689a22e429144621f45cb9e91adaa34e2dabd9ea8c11e4f49f60854c328f0c02fb9209ac5f4f SHA512 72c53dcd1cade6756010065353742f75eae95a4178e133509dae09233007491c52c3c5bfa3f98243a8d32066c0320c1726d99e1bf06c6e2e1ff16fbe2592d75b @@ -48,4 +49,5 @@ EBUILD lammps-20170109.ebuild 6065 BLAKE2B ecb484c1acdc623ccfaa3c156c46a75b43f54 EBUILD lammps-20170706.ebuild 6029 BLAKE2B 5a054b176d72e106972da77d412830ae24378165208643f1de770ffaba0567cbb1337bb02d2222f0db09304c3a6494d3e90153f7cd6db85713e67666c7a2cf47 SHA512 1d2ec7049133298285399a61a7be362bd76f003dbe237a7c60e634b8a88ddd38829c05fef1f8da9bd38278051d807c72239317cffd36c87fa7e1d39845132049 EBUILD lammps-20170901-r1.ebuild 3040 BLAKE2B e42773dc4fb72164b616788e6d39885708acae9b89e5933bcb26f6a91350ab6528abfd0870059bc3576b7745b48de1166b63180f5a01c23509966ff602dde0a0 SHA512 33e4171aade9ae9da8f9e050aa675faed0ed77989e5862995e0a18df52fff1b416343cc2209a09b48f3d0d37ec935fd5ae1e5a966667010383b7f1a04697a8df EBUILD lammps-20170901.ebuild 3008 BLAKE2B db21f6df81e82bca23b32df40a08d214a55d60805a94bebf911d0123cc70be83760564b444028a7fdb30dd2ca0b54010dfd54eb644cac970b067f0f9d1445d24 SHA512 766c140ce1e0889ec3b88c65047cec54668058ca53f0e3dc61312cedb716beeb402328632dcab4c32aaaeca8af7f733d03cec60fe9a0f342d1f0ae0eb50d6ad4 +EBUILD lammps-20180117.ebuild 3040 BLAKE2B 74b48a09ab862dc1fb0d7b1fc927b16250926d7b528d1d36a8cbe1fb3ce1fd58522355bb7559f7a4ae999b5748d0b66e2982c218a8acd40435243825d6a07cc2 SHA512 6965f3a6102e86b375482a35061ffbd6d1b3ee2bd7e8023f66c639af9630e29face9be627196cb0658e28b9b09a19f55b5bd62688370a8f01cc78152b5952b80 MISC metadata.xml 1338 BLAKE2B 553629a0b3221db88a37cd6b0bfa806da9265caf2df038736211351a87ac34af5a98f0e7f3e34246d814a378cd64b1ed82d69f4c26e18c3a7700441f8be6fa2d SHA512 b3556e8444b4cb42d1fa80cc8735e11e07cd2928af67104d4518b874e167d5755840c3585e3ffefa88057f84d711cafe0a60405323b4ad6a9546c19d4a5d94bd diff --git a/sci-physics/lammps/lammps-20180117.ebuild b/sci-physics/lammps/lammps-20180117.ebuild new file mode 100644 index 000000000000..1f8951205bb4 --- /dev/null +++ b/sci-physics/lammps/lammps-20180117.ebuild @@ -0,0 +1,131 @@ +# Copyright 1999-2018 Gentoo Foundation +# Distributed under the terms of the GNU General Public License v2 + +EAPI=6 + +PYTHON_COMPAT=( python{2_7,3_4,3_5,3_6} ) + +inherit cmake-utils fortran-2 python-r1 + +convert_month() { + local months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec ) + echo ${months[${1#0}]} +} + +MY_PV="patch_$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:0:4}" +MY_P="${PN}-${MY_PV}" + +DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator" +HOMEPAGE="http://lammps.sandia.gov/" +SRC_URI="https://github.com/lammps/lammps/archive/${MY_PV}.tar.gz -> ${MY_P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="cuda examples gzip lammps-memalign mpi netcdf python test" + +DEPEND=" + app-arch/gzip + media-libs/libpng:0 + sys-libs/zlib + mpi? ( + virtual/mpi + sci-libs/hdf5[mpi] + ) + python? ( ${PYTHON_DEPS} ) + sci-libs/voro++ + virtual/blas + virtual/lapack + sci-libs/fftw:3.0 + netcdf? ( sci-libs/netcdf ) + cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) + dev-cpp/eigen:3 + " +RDEPEND="${DEPEND}" + +REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" + +S="${WORKDIR}/${MY_P}/cmake" + +src_configure() { + local mycmakeargs=( + -DBUILD_SHARED_LIBS=ON + -DENABLE_MPI=$(usex mpi) + -DENABLE_GPU=$(usex cuda) + -DENABLE_TESTING=$(usex test) + -DENABLE_ASPHERE=ON + -DENABLE_BODY=ON + -DENABLE_CLASS2=ON + -DENABLE_COLLOID=ON + -DENABLE_COMPRESS=ON + -DENABLE_CORESHELL=ON + -DENABLE_DIPOLE=ON + -DENABLE_GRANULAR=ON + -DENABLE_KSPACE=ON + -DFFT=FFTW3 + -DENABLE_MANYBODY=ON + -DENABLE_MC=ON + -DENABLE_MEAM=ON + -DENABLE_MISC=ON + -DLAMMPS_XDR=ON #630444 + -DENABLE_MOLECULE=ON + -DENABLE_PERI=ON + -DENABLE_QEQ=ON + -DENABLE_REAX=ON + -DENABLE_REPLICA=ON + -DENABLE_RIGID=ON + -DENABLE_SHOCK=ON + -DENABLE_SNAP=ON + -DENABLE_SRD=ON + -DENABLE_PYTHON=ON + -DENABLE_MPIIO=$(usex mpi) + -DENABLE_VORONOI=ON + -DENABLE_USER-ATC=ON + -DENABLE_USER-AWPMD=ON + -DENABLE_USER-CGDNA=ON + -DENABLE_USER-CGSDK=ON + -DENABLE_USER-COLVARS=ON + -DENABLE_USER-DIFFRACTION=ON + -DENABLE_USER-DPD=ON + -DENABLE_USER-DRUDE=ON + -DENABLE_USER-EFF=ON + -DENABLE_USER-FEP=ON + -DENABLE_USER-H5MD=$(usex mpi) + -DENABLE_USER-LB=$(usex mpi) + -DENABLE_USER-MANIFOLD=ON + -DENABLE_USER-MEAMC=ON + -DENABLE_USER-MGPT=ON + -DENABLE_USER-MISC=ON + -DENABLE_USER-MOLFILE=ON + -DENABLE_USER-NETCDF=$(usex netcdf) + -DENABLE_USER-PHONON=ON + -DENABLE_USER-QTB=ON + -DENABLE_USER-REAXC=ON + -DENABLE_USER-SMD=ON + -DENABLE_USER-SMTBQ=ON + -DENABLE_USER-SPH=ON + -DENABLE_USER-TALLY=ON + ) + cmake-utils_src_configure +} + +src_install() { + cmake-utils_src_install + + local LAMMPS_POTENTIALS="usr/share/${PN}/potentials" + insinto "/${LAMMPS_POTENTIALS}" + doins "${S}"/../potentials/* + echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps + doenvd 99lammps + + # Install python script. + use python && python_foreach_impl python_domodule "${S}"/../python/lammps.py + + if use examples; then + for d in examples bench; do + local LAMMPS_EXAMPLES="/usr/share/${PN}/${d}" + insinto "${LAMMPS_EXAMPLES}" + doins -r "${S}"/../${d}/* + done + fi +} |